ChemSpider 2D Image | N,N-Dimethyl-1-[2-(2-phenylethyl)phenyl]methanamine | C17H21N

N,N-Dimethyl-1-[2-(2-phenylethyl)phenyl]methanamine

  • Molecular FormulaC17H21N
  • Average mass239.355 Da
  • Monoisotopic mass239.167404 Da
  • ChemSpider ID1013411

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenemethanamine, N,N-dimethyl-2-(2-phenylethyl)- [ACD/Index Name]
N,N-Dimethyl-1-[2-(2-phenylethyl)phenyl]methanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-[2-(2-phenylethyl)phenyl]methanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-[2-(2-phényléthyl)phényl]méthanamine [French] [ACD/IUPAC Name]
7647-48-5 [RN]
AGN-PC-0K1Y50
AKOS005066639
CHEMBL1907475
MolPort-002-800-979
N,N-dimethyl-N-[2-(2-phenylethyl)benzyl]amine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/01082007 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 310.9±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 129.2±16.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 1.59
    ACD/KOC (pH 5.5): 7.37
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 49.29
    ACD/KOC (pH 7.4): 228.37
    Polar Surface Area: 3 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 239.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00023 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.16
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9701 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.756E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -4.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6658
   Biowin2 (Non-Linear Model)     :   0.5842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1771
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2895
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0307 Pa (0.00023 mm Hg)
  Log Koa (Koawin est  ): 9.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  0.000532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00352 
       Mackay model           :  0.00777 
       Octanol/air (Koa) model:  0.0408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.2613 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.045E+004
      Log Koc:  4.906 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.759 (BCF = 574.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2597  hours   (108.2 days)
    Half-Life from Model Lake : 2.846E+004  hours   (1186 days)

 Removal In Wastewater Treatment:
    Total removal:              55.51  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           2.84         1000       
   Water     15.1            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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